GENERAL INFO

Title: 000059090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 4 F 8 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3248.70505899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3833 0.9538 -3.0471 3.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5559 -173.0894 -170.8597 -0.8456 1.9589 -0.9236

JOB |

Energies

Energy Value Units
SCF Done: -3248.70501072 Eh
Zero-point correction 0.180847 Eh
Thermal correction to Energy 0.207640 Eh
Thermal correction to Enthalpy 0.208584 Eh
Thermal correction to Gibbs Free Energy 0.122188 Eh
Sum of electronic and zero-point Energies -3248.524164 Eh
Sum of electronic and thermal Energies -3248.497371 Eh
Sum of electronic and thermal Enthalpies -3248.496426 Eh
Sum of electronic and thermal Free Energies -3248.582823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5234 -1.3484 2.8723 3.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3442 -172.6615 -172.5784 1.7171 -2.9505 -0.9993

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